(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one

C20H18N2O5 — CID 5467419

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1OC
InChIInChI=1S/C20H18N2O5/c1-12-15(10-13-8-9-17(26-2)18(11-13)27-3)20(25)22(21-12)19(24)14-6-4-5-7-16(14)23/h4-11,23H,1-3H3/b15-10+
InChIKeyMVLPVVYJOQLEQH-XNTDXEJSSA-N
MW366.37 g/mol
LogP2.85
Rot. Bonds4

About (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one (PubChem CID 5467419) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
PubChem CID5467419
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1OC
InChIInChI=1S/C20H18N2O5/c1-12-15(10-13-8-9-17(26-2)18(11-13)27-3)20(25)22(21-12)19(24)14-6-4-5-7-16(14)23/h4-11,23H,1-3H3/b15-10+
InChIKeyMVLPVVYJOQLEQH-XNTDXEJSSA-N
XLogP2.85
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one (CID 5467419) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one is COc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
The InChIKey is MVLPVVYJOQLEQH-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-15(10-13-8-9-17(26-2)18(11-13)27-3)20(25)22(21-12)19(24)14-6-4-5-7-16(14)23/h4-11,23H,1-3H3/b15-10+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one has a molecular weight of 366.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 5467419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).